Synthesis, Crystal Structures, Hirshfeld Surfaces,Thermo Characteristics andSolubility of Co-crystal of Buprofezin with Hydrofluoric Acid

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摘要 A new kind of co-crystal of buprofezin (C16H24FN3OS) with hydrofluoric acid has been prepared through evaporation technique. It crystallizes in the triclinic space group P , with a = 9.9733(8), b = 10.3460(9), c = 10.5739(12) Å,  = 68.655(9),  = 73.291(9),  = 66.738(8)º, V = 920.34(17) Å3, Mr = 325.44, Dc = 1.174 g/cm3, Z = 2, F(000) = 348,  = 0.190 mm-1, the final GOOF = 1.042, R = 0.0485 and wR = 0.1167. Single-crystal X-ray diffraction, XRPD, DSC, TGA, Hirshfeld surface analysis, Raman spectroscopy and FT-IR were used to characterize the co-crystal. It has a two-dimensional plane structure, and the intermolecular interactions of co-crystal are mainly H–FH, H–OH and H–OH. Thermology study further confirmed that co-crystal has stronger thermal stability and higher melting point than buprofezin, and it has stronger water solubility. The results show that this co-crystal is valuable for the study of residual activity and application effects of buprofezin.

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关键词 ： co-crystal, buprofezin, X-ray, thermal stability

Abstract：A new kind of co-crystal of buprofezin (C16H24FN3OS) with hydrofluoric acid has been prepared through evaporation technique. It crystallizes in the triclinic space group P , with a = 9.9733(8), b = 10.3460(9), c = 10.5739(12) Å,  = 68.655(9),  = 73.291(9),  = 66.738(8)º, V = 920.34(17) Å3, Mr = 325.44, Dc = 1.174 g/cm3, Z = 2, F(000) = 348,  = 0.190 mm-1, the final GOOF = 1.042, R = 0.0485 and wR = 0.1167. Single-crystal X-ray diffraction, XRPD, DSC, TGA, Hirshfeld surface analysis, Raman spectroscopy and FT-IR were used to characterize the co-crystal. It has a two-dimensional plane structure, and the intermolecular interactions of co-crystal are mainly H–FH, H–OH and H–OH. Thermology study further confirmed that co-crystal has stronger thermal stability and higher melting point than buprofezin, and it has stronger water solubility. The results show that this co-crystal is valuable for the study of residual activity and application effects of buprofezin.

Key words： co-crystal buprofezin X-ray thermal stability

收稿日期: 2019-08-12 出版日期: 2020-03-12

基金资助:This work was supported by the National Natural Science Foundation of China (51673040), the Natural Science Foundation of Jiangsu Province (BK20180366, BK20171357), the Fundamental Research Funds for the Central Universities (2242019k30042), Scientific Innovation Research Foundation of College Graduate in Jiangsu Province (KYLX16_0266), a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions (PADA) (1107047002), Fund Project for Transformation of Scientific and Technological Achievements of Jiangsu Province of China (BA2018045)

通讯作者: fchem@163.com E-mail: fchem@163.com

引用本文:

马良;姚清照;周钰明;王明亮;孙柏旺;薛谊;郭畅. Synthesis, Crystal Structures, Hirshfeld Surfaces,Thermo Characteristics andSolubility of Co-crystal of Buprofezin with Hydrofluoric Acid[J]. 结构化学, 2020, 39(3): 500-510.
MA Liang;YAO Qing-Zhao;ZHOU Yu-Ming;WANG Ming-Liang;SUN Bai-Wang;. Synthesis, Crystal Structures, Hirshfeld Surfaces,Thermo Characteristics andSolubility of Co-crystal of Buprofezin with Hydrofluoric Acid. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(3): 500-510.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2020/V39/I3/500

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